CompChem-Database: details for selected entry

ChEBI179771_s0_p0 (95715)

FormulaC42H80NO10P
MW790.07
InChIKeyRXGZUSVXVDISRK-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds133
Rotat_Bonds45
Unbranched_Chain18
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.84
logP11.9862
PSA181.49
MR222.579
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-645.13254
PM7_Total_Energy_ev-9560.48374
PM7_Electronic_Energy_ev-117828.49492
PM7_Dipole_Debye2.82153
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.64
PM7_LUMO_Energy_ev-0.76
PM7_COSMO_Area_square_ang820.71
PM7_COSMO_Volue_cubic_ang1127.4
PM7_Electron_Affinity_ev0.76
PM7_Ionization_Energy_ev9.64
PM7_Energy_Gap_ev8.88
PM7_Global_Hardness_ev4.44
PM7_Global_Softness_ev0.22522522522522523
PM7_Chemical_Potential_ev-5.2
PM7_Electronigativity_ev5.2
PM7_Back_Donation_Energy_ev-1.11
PM7_Electrophilicity_ev3.045045045045045
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-heptadecanoyloxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h19-20,38-39H,3-18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h19-20,38-39H,3-18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b20-19-/t38-,39+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,29,30,27,32,21,34,15,36,9,37,2,1,35,8,14,33,20,31,26,28,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:6,7,12,13,18,19,24,25,29,30,27,32,21,34,15,36,9,37,2,1,35,8,14,33,20,31,26,28,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,48,46,49,47,50,53,52,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s24s27;s25;s28;s30;s31;s32;s33;s34;s35s36;;;;s5s38;s39s40;s41;d3;d4;d5;;s5;;s3s39;s4s42;s38;s40;d47s49s52s53;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s48;s49;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;2.5,10.7942,0;4,-8.6603,0;-2.366,25.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,24.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,23.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,22.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,21.2942,0;-2.366,14.2942,0;-2.366,20.2942,0;-2.366,15.2942,0;-2.366,19.2942,0;-2.366,16.2942,0;-2.366,18.2942,0;-2.366,17.2942,0;1.5,9.7942,0;-2.5,7.7942,0;-.5,7.7942,0;1.5,10.7942,0;-1.5,7.7942,0;1.5,11.7942,0;-5,6.9282,0;-3.2321,8.7942,0;3,9.9282,0;2.5,7.7942,0;3,11.6603,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,25.2942,0;-1.866,25.2942,0;-2.366,25.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,24.2942,0;-2.866,24.2942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,23.2942,0;-2.866,23.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,22.2942,0;-2.866,22.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,19.2942,0;-2.866,19.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;2,9.7942,0;1,9.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;1,10.7942,0;-1.5,7.2942,0;1.067,12.0442,0;1.933,12.0442,0;3.5,11.6603,0;1.933,6.5442,0;
DuplicatesChEBI179771_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179771_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179771_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179771_s0_p0.sdf